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NCID-ZINC04517308

 MMsINC code: MMs02388881
Type: Ionized
Formula: C11H12N3O6-
SMILES:   O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChI:   InChI=1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.232 g/mol  logS: -3.74884  SlogP: 0.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614364  Sterimol/B1: 2.26111  Sterimol/B2: 3.33954  Sterimol/B3: 4.84199
  Sterimol/B4: 6.13742  Sterimol/L: 14.0942 
 
 Surface and Volume Properties
  Accessible surface: 463.02  Positive charged surface: 186.693  Negative charged surface: 276.327  Volume: 235.125
  Hydrophobic surface: 208.971  Hydrophilic surface: 254.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02388880
NCID-ZINC04517308